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Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design.
- Source :
-
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2020 Dec 02; Vol. 21 (23), pp. 2573-2578. Date of Electronic Publication: 2020 Nov 13. - Publication Year :
- 2020
-
Abstract
- A new efficient metal-based frustrated Lewis pair constructed by (P <superscript>t</superscript> Bu <subscript>3</subscript> ) <subscript>2</subscript> Pt and B(C <subscript>6</subscript> F <subscript>5</subscript> ) <subscript>3</subscript> was designed through density functional theory calculations for the catalytic dehydrogenation of ammonia borane (AB). The reaction was composed by the successive dehydrogenation of AB and H <subscript>2</subscript> liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C <subscript>6</subscript> F <subscript>5</subscript> ) <subscript>3</subscript> moiety. Two equivalents of H <subscript>2</subscript> were predicted to be liberated from each AB molecule. The generation of the second H2 is the rate-determining step, with a Gibbs energy barrier and reaction energy of 27.4 and 12.8 kcal/mol, respectively.<br /> (© 2020 Wiley-VCH GmbH.)
Details
- Language :
- English
- ISSN :
- 1439-7641
- Volume :
- 21
- Issue :
- 23
- Database :
- MEDLINE
- Journal :
- Chemphyschem : a European journal of chemical physics and physical chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 33015881
- Full Text :
- https://doi.org/10.1002/cphc.202000661